[2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea

C23H28N7O2+ — CID 69221475

IUPAC[2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
SMILESCC1=N[N+](c2ccc(C)cc2)=C(N)/C1=N/c1ccc(N2CCC(CO)C2)cc1NC(N)=O
InChIInChI=1S/C23H27N7O2/c1-14-3-5-17(6-4-14)30-22(24)21(15(2)28-30)26-19-8-7-18(11-20(19)27-23(25)32)29-10-9-16(12-29)13-31/h3-8,11,16,31H,9-10,12-13H2,1-2H3,(H4,24,25,27,28,32)/p+1
InChIKeyPRXHLCSJIAHGQO-UHFFFAOYSA-O
MW434.52 g/mol
LogP2.47
Rot. Bonds5

About [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea

[2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 69221475) has the molecular formula C23H28N7O2+ and a molecular weight of 434.52 g/mol. Its IUPAC name is [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name[2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
PubChem CID69221475
Molecular FormulaC23H28N7O2+
Molecular Weight434.52 g/mol
Exact Mass434.23
IUPAC Name[2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
SMILESCC1=N[N+](c2ccc(C)cc2)=C(N)/C1=N/c1ccc(N2CCC(CO)C2)cc1NC(N)=O
InChIInChI=1S/C23H27N7O2/c1-14-3-5-17(6-4-14)30-22(24)21(15(2)28-30)26-19-8-7-18(11-20(19)27-23(25)32)29-10-9-16(12-29)13-31/h3-8,11,16,31H,9-10,12-13H2,1-2H3,(H4,24,25,27,28,32)/p+1
InChIKeyPRXHLCSJIAHGQO-UHFFFAOYSA-O
XLogP2.47
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[5-Amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
CID 69221064
[2-[[5-Amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea
CID 69221453
[2-[[5-Amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
CID 69221469
[2-[[5-Amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea
CID 69221709
[2-[[5-Amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea
CID 69222052
[2-[[5-Amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea
CID 69222094
N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
CID 69222124
N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide
CID 69222140
N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
CID 69222143
N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
CID 69222165
[2-[(5-Amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
CID 69222974
[2-[[5-Amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(4-hydroxypiperidin-1-yl)phenyl]urea
CID 69222988

Frequently Asked Questions

What is the IUPAC name of [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (CID 69221475) is [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is CC1=N[N+](c2ccc(C)cc2)=C(N)/C1=N/c1ccc(N2CCC(CO)C2)cc1NC(N)=O.
What is the InChIKey of [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is PRXHLCSJIAHGQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N7O2/c1-14-3-5-17(6-4-14)30-22(24)21(15(2)28-30)26-19-8-7-18(11-20(19)27-23(25)32)29-10-9-16(12-29)13-31/h3-8,11,16,31H,9-10,12-13H2,1-2H3,(H4,24,25,27,28,32)/p+1.
What are the key properties of [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
[2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 434.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 69221475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).